5-bromo-2-ethylpyrimidine-4-carboxylic acid

• ChemBase ID: 294527
• Molecular Formular: C7H7BrN2O2
• Molecular Mass: 231.04668
• Monoisotopic Mass: 229.96908947
• SMILES: O=C(c1nc(CC)ncc1Br)O
• Canonical SMILES: CCc1ncc(c(n1)C(=O)O)Br
• InChI: InChI=1S/C7H7BrN2O2/c1-2-5-9-3-4(8)6(10-5)7(11)12/h3H,2H2,1H3,(H,11,12)
• InChIKey: FTBWYCGHGSATOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-ethylpyrimidine-4-carboxylic acid
• Synonyms: 5-Bromo-2-ethylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1235450-86-8
• MDL Number: MFCD11870588
• PubChem SID: 180680058
• PubChem CID: 66977702

CALCULATED PROPERTIES

• Acid pKa: 3.210249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3538725
• LogD (pH = 7.4): -1.5624524
• Log P: 1.9346544
• Molar Refractivity: 46.4806 cm^3
• Polarizability: 17.573418 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%